Information card for entry 4332109

Structure parameters

• Formula: C78 H58 B2 Cu2 F40 N8 O2
• Calculated formula: C78 H58 B2 Cu2 F40 N8 O2
• SMILES: c1cc(cc2CC[N]3(C)CCC[N](C)(C)[Cu]43([n]12)[OH][Cu]12([n]3ccc(cc3CC[N]1(C)CCC[N]2(C)C)N(C)C)[OH]4)N(C)C.[B-](c1c(c(c(c(c1F)F)F)F)F)(c1c(c(c(c(c1F)F)F)F)F)(c1c(F)c(c(c(c1F)F)F)F)c1c(c(c(c(c1F)F)F)F)F.[B-](c1c(c(c(c(c1F)F)F)F)F)(c1c(c(c(c(c1F)F)F)F)F)(c1c(c(c(c(c1F)F)F)F)F)c1c(c(c(c(c1F)F)F)F)F
• Title of publication: Copper−Dioxygen Adducts and the Side-on Peroxo Dicopper(II)/Bis(μ-oxo) Dicopper(III) Equilibrium: Significant Ligand Electronic Effects
• Authors of publication: Hatcher, Lanying Q.; Vance, Michael A.; Narducci Sarjeant, Amy A.; Solomon, Edward I.; Karlin, Kenneth D.
• Journal of publication: Inorganic Chemistry
• Year of publication: 2006
• Journal volume: 45
• Journal issue: 7
• Pages of publication: 3004 - 3013
• a: 33.8223 ± 0.0018 Å
• b: 13.0262 ± 0.0016 Å
• c: 22.0721 ± 0.001 Å
• α: 90°
• β: 114.412 ± 0.004°
• γ: 90°
• Cell volume: 8855 ± 1.3 ų
• Cell temperature: 100 K
• Ambient diffraction temperature: 100 K
• Number of distinct elements: 7
• Space group number: 15
• Hermann-Mauguin space group symbol: C 1 2/c 1
• Hall space group symbol: -C 2yc
• Residual factor for all reflections: 0.1097
• Residual factor for significantly intense reflections: 0.058
• Weighted residual factors for significantly intense reflections: 0.1425
• Weighted residual factors for all reflections included in the refinement: 0.1661
• Goodness-of-fit parameter for all reflections included in the refinement: 0.997
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No